Molecule

ID:31440

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-16-12-8-10-4-2-3-9(10)7-11(12)5-6-13(14)15/h7-8H,2-6H2,1H3,(H,14,15)
InChIKey
AXZXSKOCTDWZSX-UHFFFAOYSA-N
Canonic Smiles
COc1cc2CCCc2cc1CCC(=O)O
Isomeric Smiles
c1(c(cc2c(c1)CCC2)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4431825
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8136957
LogD (pH = 7.4)
0.051233485
Log P
2.905577
Molar Refractivity
61.311
Polarizability
23.52345
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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